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5-CHLORO-1，3-BENZODIOXOLE-4-CARBOXYLIC ACID - ≥97%, high purity , CAS No.379229-83-1

COA

Grade & Purity:

≥97%

Cas Number: 379229-83-1
Molecular Weight: 200.57
PubChem CID: 7472060

In stock

Item Number

C710249

Grouped product items
SKU	Size	Availability	Price	Qty
C710249-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$689.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 Halobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Halobenzoic acids and derivatives
Direct Parent	Halobenzoic acids
Alternative Parents	2-halobenzoic acids Benzodioxoles 1-carboxy-2-haloaromatic compounds Aryl chlorides Vinylogous halides Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	2-halobenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Benzodioxole - 1-carboxy-2-haloaromatic compound - Aryl chloride - Aryl halide - Vinylogous halide - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	5-chloro-1,3-benzodioxole-4-carboxylic acid
INCHI	InChI=1S/C8H5ClO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11)
InChIKey	FBHDXAHJCOXCOF-UHFFFAOYSA-N
Smiles	C1OC2=C(O1)C(=C(C=C2)Cl)C(=O)O
Isomeric SMILES	C1OC2=C(O1)C(=C(C=C2)Cl)C(=O)O
PubChem CID	7472060
Molecular Weight	200.57

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	200.570 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	199.988 Da
Monoisotopic Mass	199.988 Da
Topological Polar Surface Area	55.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	220.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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